5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol

C11H14O5 — CID 57242276

IUPAC5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol
SMILESCCCC(O)=c1c(O)cc(=C(O)O)cc1O
InChIInChI=1S/C11H14O5/c1-2-3-7(12)10-8(13)4-6(11(15)16)5-9(10)14/h4-5,12-16H,2-3H2,1H3
InChIKeyARHVKIPLVLMPML-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.75
Rot. Bonds2

About 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol

5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol (PubChem CID 57242276) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol.

Molecular Properties

Compound Name5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol
PubChem CID57242276
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol
SMILESCCCC(O)=c1c(O)cc(=C(O)O)cc1O
InChIInChI=1S/C11H14O5/c1-2-3-7(12)10-8(13)4-6(11(15)16)5-9(10)14/h4-5,12-16H,2-3H2,1H3
InChIKeyARHVKIPLVLMPML-UHFFFAOYSA-N
XLogP0.75
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol?
The IUPAC name of 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol (CID 57242276) is 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol.
What is the SMILES notation for 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol?
The canonical SMILES for 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol is CCCC(O)=c1c(O)cc(=C(O)O)cc1O.
What is the InChIKey of 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol?
The InChIKey is ARHVKIPLVLMPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-7(12)10-8(13)4-6(11(15)16)5-9(10)14/h4-5,12-16H,2-3H2,1H3.
What are the key properties of 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol?
5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol has a molecular weight of 226.23 g/mol, XLogP of 0.75, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxymethylidene)-2-(1-hydroxybutylidene)cyclohexa-3,6-diene-1,3-diol is sourced from PubChem (CID 57242276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).